ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate

C30H27N3O6 — CID 70055829

About ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate

ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70055829) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 70055829
• Molecular Formula: C30H27N3O6
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.19
• IUPAC Name: ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1CC(=O)N(Cc2ccccc2)c2ccc(C#Cc3ccc([N+](=O)[O-])cc3)cc2C1=O
• InChI: InChI=1S/C30H27N3O6/c1-3-39-29(35)17-21(2)31-20-28(34)32(19-24-7-5-4-6-8-24)27-16-13-23(18-26(27)30(31)36)10-9-22-11-14-25(15-12-22)33(37)38/h4-8,11-16,18,21H,3,17,19-20H2,1-2H3
• InChIKey: ZVCFFGKWNOQZSY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 110.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The IUPAC name of ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70055829) is ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate.

What is the SMILES notation for ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The canonical SMILES for ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1CC(=O)N(Cc2ccccc2)c2ccc(C#Cc3ccc([N+](=O)[O-])cc3)cc2C1=O.

What is the InChIKey of ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The InChIKey is ZVCFFGKWNOQZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-3-39-29(35)17-21(2)31-20-28(34)32(19-24-7-5-4-6-8-24)27-16-13-23(18-26(27)30(31)36)10-9-22-11-14-25(15-12-22)33(37)38/h4-8,11-16,18,21H,3,17,19-20H2,1-2H3.

What are the key properties of ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 525.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70055829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).